Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PF2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H24F2N6O/c18-17(19)2-5-25(12-17)15(26)14-10-13(11-22-14)23-6-8-24(9-7-23)16-20-3-1-4-21-16/h1,3-4,13-14,22H,2,5-12H2/t13-,14-/m0/s1
2 InChIKey InChI 1.03 QWEWGXUTRTXFRF-KBPBESRZSA-N
3 SMILES ACDLabs 10.04 FC4(F)CCN(C(=O)C3NCC(N2CCN(c1ncccn1)CC2)C3)C4
4 SMILES CACTVS 3.341 FC1(F)CCN(C1)C(=O)[CH]2C[CH](CN2)N3CCN(CC3)c4ncccn4
5 SMILES OpenEye OEToolkits 1.5.0 c1cnc(nc1)N2CCN(CC2)C3CC(NC3)C(=O)N4CCC(C4)(F)F
6 Canonical SMILES CACTVS 3.341 FC1(F)CCN(C1)C(=O)[C@@H]2C[C@@H](CN2)N3CCN(CC3)c4ncccn4
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cnc(nc1)N2CCN(CC2)[C@H]3C[C@H](NC3)C(=O)N4CCC(C4)(F)F